Sig 7 mirsig reported Period: 2015-2016 Report Date: August 2016

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Established in 1999 as SIG #7, MIRSIG (Molecular Interaction & Recognition) covers the complete spectrum of theoretical, general and applicative fields of MIR. Activity includes organizing dedicated sessions at ECMs and specialist meetings, workshops and schools. Because of its interdisciplinary nature, MIRSIG has established collaboration with SIG #1 (Macromolecular Crystallography), SIG #2 (Charge, Spin and Momentum Densities), SIG #13 (Molecular Structure and Chemical Properties) and GIG #1 (Young Crystallographers) to organize ECM microsymposia.

SIG7 Molecular Interaction and Recognition 152

The total number of researchers involved in the MIRSIG activities is difficult to estimate, but attendance at ECM microsymposia organized by SIG #7 tends to be between 70 and 200. The number of ECA individual members registered with SIG #7 is 281 according to the old ECA site and 152 according to the new one, though we send announcements to a list of some 350 scientists working in the field. We are working to reduce this discrepancy by sending announcements to our members and trying to increase the number of young crystallographers. Awaiting for more precise measurements, we would suggest an estimated number of about 250 active members.

• 
  KL1. Jonathan Steed: “Crystallization and gelation: orthogonal self-assembly far from equilibrium”
  

• 
  KL2. Carl Henrik Gørbitz: “Crystal structures of amino acids: investigations into CSD”
  

and four Microsymposia, out of which one in collaboration with SIG 13:

• 
  MS-32. “Halogen bonding in the solid state” (with SIG 13)
  

• 
  MS-34. “Growth, structure and application of multi-component crystals”
  

• 
  MS-36. “Molecular crystals offering new insight into intermolecular interactions”
  

• 
  MS-37. “Molecular crystalline processes at ambient and non-ambient conditions”
  

Both the keynote lectures and the four microsymposia were attended by a wide audience, which

testifies the interest of the European crystallographic community for MIR studies. We are indebted

to the Chairpersons and all the members of SIG #13 (Molecular Structure and Chemical Properties)

that have contributed to the success of the microsymposia and take the occasion to thank the Chair

and Co-chair of ECM29, Aleksandar Višnjevac and Marijana Đaković for the excellent meeting in

the beautiful town of Rovinj.
7. Prizes sponsored/coordinated

None
8. Past Activities other than Microsymposia at ECM

During the reported period, MIRSIG has supported the following activities:
Title: Indaba 8, 2015: “Serendipity vs. Prediction”

16-21 August 2015, Skukuza, Kruger National Park (South Africa)

Number of Participants: 120, limited by the organizers

Level of involvement of SIG in the activity:

O ECA Individual Members registered with the SIG involved in the organizing committee:

Andreas Roodt (Chair), Demi Levendis, Dave Billing, Gideon Steyl, Len Barbour, Jan Boeyens, Susan Bourne, Catharine Esterhuysen

O ECA Individual Members registered with the SIG involved as lecturers:

Len Barbour, Dave Billing, Jan Boeyens, Catharine Esterhuysen, Manuel Fernandez, Delia Haynes, Demi Levendis, Andreas Roodt, Wolf-Dieter Schubert

O endorsed (SIG logo on the web page/leaflets) No

Sponsored by ECA? Yes

Other Sponsors/Organizers: IUCr, South African Crystallographic Society, University of the Free State, International Council for Science Unions, Bruker

Short Description:

The 8^th Indaba in the successful series of interdisciplinary workshops open to various aspects of molecular structure (crystallography, spectroscopy, theory, etc.) and directed at all molecular scientists from chemistry, biology, physics, materials science and related fields, dedicated to the theme “Serendipity vs. Prediction” considered the intriguing subject of prediction of phenomena versus discovering them 'by chance'. MIRSIG is well represented at the Indaba 8. Many of the organizers are members of MIRSIG, and the programme showed their influence. Moreover, the Jan

Boeyens Medal was awarded to our member Delia Haynes. Sadly, Jan Boeyens, who handed over the medal himself, passed away a few days after the end of the Indaba, mourned by many members of the SIG who knew him well.

17-21 August 2015, University of Warsaw, Old Library Building, Warsaw (Poland)

Number of Participants: 110

Level of involvement of SIG in the activity:

O ECA Individual Members registered with the SIG involved in the organizing committee:

Kinga Suwinska (Chair), Janusz Lipkowski, Jonathan Steed, Jerry Atwood, Mike Zaworotko, Luigi Nassimbeni, Len Barbour

O ECA Individual Members registered with the SIG involved as lecturers:

Israel Goldberg, Mike Zaworotko, Jerry Atwood, Kari Rissanen, Luigi Nassimbeni, Janusz Lipkowski, Consiglia Tedesco

O endorsed (SIG logo on the web page/leaflets) No

Sponsored by ECA? No

Other Sponsors/Organizers: Bruker AXS, Rigaku Oxford Diffraction

Short Description:

The chemistry of inclusion compounds spans a wide area of MIR studies and ISIC represents an outstanding scientific event in this field. The main objective of this conference series, held every two years, is to present the frontiers of supramolecular chemistry as well as bring together young and experienced scientists from around the world to establish fruitful collaboration. The ISIC conference covers the following topics: Molecular inclusion and recognition, Self-organisation and self-assembly, New synthetic methods in supramolecular chemistry, Chemistry of supramolecular systems, Porous materials, Sorption/desorption properties, Nanomaterials, Applications.
Title: 2^nd ICSU/IUPAC Workshop on Crystal Engineering

30 August -1 September 2015, Politecnico di Milano, Como (Italy)

Number of Participants: 150, limited by the organizers

Level of involvement of SIG in the activity:

O ECA Individual Members registered with the SIG involved in the organizing committee:

Pierangelo Metrangolo (Chair), Giuseppe Resnati (Chair), Tullio Pilati, Giancarlo Terraneo

O ECA Individual Members registered with the SIG involved as lecturers:

Christer Aakeröy, Alessia Bacchi, Len Barbour, Andrew Bond, Susan Bourne, Dario Braga, Lee Brammer, Graeme Day, Gautam Desiraju, Janusz Lipkowski, Kari Rissanen, Jonathan Steed, Michael Zaworotko

O endorsed (SIG logo on the web page/leaflets) No

Sponsored by ECA? No

Other Sponsors/Organizers: Fluorit, IUCr, SCI, AIC, IUPAC, ICSU, CrystEngComm, Crystal Growth & Design, IUCr Journals

Short Description:

The objective of the 2^nd ICSU/IUPAC Workshop is to bring together a large number of scientists working in any areas related to crystal engineering: Computational Crystallography, 2D Crystal Engineering, Pharmaceutical Co-crystals, Functional Crystals, Supramolecular Crystallography, Biomacromolecules, Metal-Organic Frameworks (MOFs), Organic Crystals, Inorganic Crystals, Functional Crystals, Industrial Crystallization, Porous Crystals, Liquid Crystals. The number of MIRSIG members in the programme reflects the role of crystal engineering in MIR studies.

9. Future/Programmed Activities
Title: ECM30

28 August – 30 September 2016, Basel (Switzerland)

Organizing Committee: Katharina Fromm (Chair) and Jürg Schefer (Co-Chair)
MIRSIG has contributed to the definition of the scientific programme of ECM30 with the organization of six microsymposia, three alone (MS 29, 30, 31) and three (MS 32, 34, 37) in collaboration with SIG #13 (Molecular Structure and Chemical Properties), and suggested four keynote lectures together with SIG#13 (Martin Schmidt, Simon Parsons, Francesca Fabbiani, Marcus Neumann).

• 
  KL1. Martin Schmidt: “New methods for structural investigations of nanocrystalline and amorphous organic compounds”
  
• 
  KL2. Simon Parsons: “Understanding the diving forces of phase transitions in molecules”
  
• 
  KL3. Francesca Fabbiani: “Exploring crystalline molecular materials at high pressure”
  
• 
  KL4. Marcus Neumann: “Organic crystal structure prediction – from fundamental research to industrial application”
  

• 
  MS 29 – “Molecular interactions in crystal packing and molecular assemblies”
  

• 
  MS 30 – “Hydrogen bonding from theory to applications”
  

• 
  MS 31 – “Crystal energy landscapes: computation and uses”
  

• 
  MS 32 – “Polymorphs, cocrystals, solvates, salts: a jungle for scientists and industries”
  

• 
  MS 34 – “Molecular recognition, supramolecular chemistry and crystal engineering”
  

• 
  MS 37 – “Molecular compounds and MOFs at ambient conditions and under high pressure”
  

Title: International Conference on the Chemistry of the Organic Solid State

3-7 April 2017, Wallenberg Conference Center, STIAS - Stellenbosch Institute for

Advanced Study, Stellenbosch (South Africa)

Number of Participants: ~120

Level of involvement of SIG in the activity:

O ECA Individual Members registered with the SIG involved in the organizing committee:

Leonard Barbour, Nikoletta Báthori, Susan Bourne, Catharine Esterhuysen, Delia Haynes, Luigi Nassimbeni, Clive Oliver

O ECA Individual Members registered with the SIG involved as lecturers:

Graeme Day, Kari Rissanen, Jonathan Steed

O endorsed (SIG logo on the web page/leaflets) No

Sponsored by ECA? No

Other Sponsors/Organizers: University of Stellenbosch

Short Description:

The meeting is the latest in the ICCOSS conference series, with the main objective being to showcase frontier research relating to various aspects of organic solid state chemistry, as well as to bring together young and experienced scientists from around the world to establish fruitful discourse.
Title: IUCr 2017 (XXIV Congress and General Assembly of the IUCr)

21-28 August 2017, Hyderabad (India)

The SIG is not officially involved in the definition of the programme, however Petra Bombicz, Andrej Katrusiak and Piero Macchi, who are members of MIRSIG, are contributing through their involvement on the programme committee of this congress, which represents the main international event for the crystallographic community.

10. Other matters.

Thanks to the efforts of MIRSIG members several special issues covering topics of general interest for our scientific community were published in the most popular crystallographic journals during the reported period:

Special issue on “Crystal structure prediction”

Guest Editors: Graeme M. Day and Carl Henrik Görbitz

http://journals.iucr.org/b/issues/2016/04/00/ (August 2016, 20 articles)
CrystEngComm

Themed Issue on “Single-Crystal-to-Single-Crystal Transformations”

Guest Edited by : Parimal K. Bharadwaj and Panče Naumov

http://pubs.rsc.org/en/journals/articlecollectionlanding?sercode=ce&themeid=b4c388a5-d52a-4beb-ad0c-7ee5ced69ead (2015, 24 articles)
CrystEngComm

Themed Issue on “Supramolecular Gels in Crystal Engineering”

Guest Edited by : Stuart James, Gareth Lloyd and Jianyong Zhang

http://pubs.rsc.org/en/journals/articlecollectionlanding?sercode=ce&themeid=7e9036d7-ca9e-4ef2-9a20-92d6a7a2b0b6 (2015, 21 articles)
CrystEngComm

Themed Issue on “2016 New talent”

Guest Edited by : Rahul Banerjee, Graeme M. Day, Tomislav Friščić and Hongjie Zhang

http://pubs.rsc.org/en/journals/articlecollectionlanding?sercode=ce&themeid=3c906766-ccd4-4590-bdb2-ca1d1a1308ba (2016, 63 articles)
Crystal Growth & Design

Virtual Issue “Margaret C. (Peggy) Etter Virtual Memorial Issue”

Guest Editor: Joel Bernstein

http://pubs.acs.org/page/cgdefu/vi/16.html (2016, 17 Articles)
Crystal Growth & Design

Virtual Issue “Selected Papers Presented at the 11^th International Workshop on the Crystal Growth of Organic Materials (CGOM11, Nara, Japan), a Joint Meeting with Asian Crystallization Technology Symposium (ACTS 2014)”

Guest Editors: Gerard Coquerel and Kevin J. Roberts

http://pubs.acs.org/page/cgdefu/vi/15.html (2016, 10 Articles)
11. Brief annual activity report

During the period 2015-2016 SIG 7 has been actively involved in its prime purpose, i.e. to organize discussions, sessions and microsymposia relating to molecular interactions and recognition processes at a variety of conferences around the world and within the ECA annual meetings. The committee of officers is working to update the SIG 7 mailing list and establishing a website which could act as a permanent point of contact among MIRSIG members.

Elected during ECM29 (Rovinj) in August 2015:

Chairman: Carl Henrik Görbitz (University of Oslo)

Co-Chairman: Catharine Esterhuysen (University of Stellenbosch)